t_topology gmx_mtop_t_to_t_topology(gmx_mtop_t *mtop)
{
int mt,mb;
gmx_localtop_t ltop;
t_topology top;
gen_local_top(mtop,NULL,<op);
open_symtab(&top.symtab);
top.name = mtop->name;
top.idef = ltop.idef;
top.atomtypes = ltop.atomtypes;
top.cgs = ltop.cgs;
top.excls = ltop.excls;
top.atoms = gmx_mtop_global_atoms(mtop);
top.mols = mtop->mols;
/* We only need to free the moltype and molblock data,
* all other pointers have been copied to top.
*/
for(mt=0; mt<mtop->nmoltype; mt++)
{
done_moltype(&mtop->moltype[mt]);
}
sfree(mtop->moltype);
for(mb=0; mb<mtop->nmolblock; mb++)
{
done_molblock(&mtop->molblock[mb]);
}
sfree(mtop->molblock);
return top;
}
void done_mtop(gmx_mtop_t *mtop,bool bDoneSymtab)
{
int i;
if (bDoneSymtab) {
done_symtab(&mtop->symtab);
}
sfree(mtop->ffparams.functype);
sfree(mtop->ffparams.iparams);
for(i=0; i<mtop->nmoltype; i++) {
done_moltype(&mtop->moltype[i]);
}
sfree(mtop->moltype);
for(i=0; i<mtop->nmolblock; i++) {
done_molblock(&mtop->molblock[i]);
}
sfree(mtop->molblock);
done_block(&mtop->mols);
}
t_topology gmx_mtop_t_to_t_topology(gmx_mtop_t *mtop)
{
int mt,mb;
gmx_localtop_t ltop;
t_topology top;
gen_local_top(mtop,NULL,FALSE,<op);
top.name = mtop->name;
top.idef = ltop.idef;
top.atomtypes = ltop.atomtypes;
top.cgs = ltop.cgs;
top.excls = ltop.excls;
top.atoms = gmx_mtop_global_atoms(mtop);
top.mols = mtop->mols;
top.symtab = mtop->symtab;
/* We only need to free the moltype and molblock data,
* all other pointers have been copied to top.
*
* Well, except for the group data, but we can't free those, because they
* are used somewhere even after a call to this function.
*/
for(mt=0; mt<mtop->nmoltype; mt++)
{
done_moltype(&mtop->moltype[mt]);
}
sfree(mtop->moltype);
for(mb=0; mb<mtop->nmolblock; mb++)
{
done_molblock(&mtop->molblock[mb]);
}
sfree(mtop->molblock);
return top;
}
